C113H124N16O15 — CID 161031181
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-carboxamide (PubChem CID 161031181) has the molecular formula C113H124N16O15 and a molecular weight of 1946.33 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-carboxamide.
| Compound Name | N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 161031181 |
| Molecular Formula | C113H124N16O15 |
| Molecular Weight | 1946.33 g/mol |
| Exact Mass | 1944.94 |
| IUPAC Name | N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-carboxamide |
| SMILES | COc1ccc([C@@H](CCCNC(=O)c2ccccn2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC(=O)c2cccnc2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC(=O)c2cncn2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC |
| InChI | InChI=1S/2C38H41N5O5.C37H42N6O5/c1-26(27-10-5-4-6-11-27)41-20-22-42(23-21-41)32-14-7-13-30-35(32)38(46)43(37(30)45)31(28-16-17-33(47-2)34(24-28)48-3)15-9-19-40-36(44)29-12-8-18-39-25-29;1-26(27-11-5-4-6-12-27)41-21-23-42(24-22-41)32-15-9-13-29-35(32)38(46)43(37(29)45)31(28-17-18-33(47-2)34(25-28)48-3)16-10-20-40-36(44)30-14-7-8-19-39-30;1-25(26-10-6-5-7-11-26)41-18-20-42(21-19-41)30-13-8-12-28-34(30)37(46)43(36(28)45)29(27-15-16-32(47-3)33(22-27)48-4)14-9-17-39-35(44)31-23-38-24-40(31)2/h4-8,10-14,16-18,24-26,31H,9,15,19-23H2,1-3H3,(H,40,44);4-9,11-15,17-19,25-26,31H,10,16,20-24H2,1-3H3,(H,40,44);5-8,10-13,15-16,22-25,29H,9,14,17-21H2,1-4H3,(H,39,44)/t2*26-,31-;25-,29-/m111/s1 |
| InChIKey | TZQFZOLGKWCMFP-GUPLGJHQSA-N |
| XLogP | 15.93 |
| TPSA | 317.86 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 144 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1946.33 |
| LogP ≤ 5 | 15.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|